ChemSpider 2D Image | N-{(3S,16S)-3-Benzyl-16-[(2S)-2-butanyl]-5,8,15-trioxo-1-thia-4,7,14-triazacyclohexadecan-9-yl}-L-tyrosinamide | C32H45N5O5S

N-{(3S,16S)-3-Benzyl-16-[(2S)-2-butanyl]-5,8,15-trioxo-1-thia-4,7,14-triazacyclohexadecan-9-yl}-L-tyrosinamide

  • Molecular FormulaC32H45N5O5S
  • Average mass611.795 Da
  • Monoisotopic mass611.314148 Da
  • ChemSpider ID111166

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Benzenepropanamide, α-amino-4-hydroxy-N-[(3S,16S)-16-[(1S)-1-methylpropyl]-5,8,15-trioxo-3-(phenylmethyl)-1-thia-4,7,14-triazacyclohexadec-9-yl]-, (αS)- [ACD/Index Name]
N-{(3S,16S)-3-Benzyl-16-[(2S)-2-butanyl]-5,8,15-trioxo-1-thia-4,7,14-triazacyclohexadecan-9-yl}-L-tyrosinamid [German] [ACD/IUPAC Name]
N-{(3S,16S)-3-Benzyl-16-[(2S)-2-butanyl]-5,8,15-trioxo-1-thia-4,7,14-triazacyclohexadecan-9-yl}-L-tyrosinamide [ACD/IUPAC Name]
N-{(3S,16S)-3-Benzyl-16-[(2S)-2-butanyl]-5,8,15-trioxo-1-thia-4,7,14-triazacyclohexadécan-9-yl}-L-tyrosinamide [French] [ACD/IUPAC Name]
(2S)-2-AMINO-N-[(3S,16S)-3-BENZYL-5,8,15-TRIOXO-16-(SEC-BUTYL)-1-THIA-4,7,14-TRIAZACYCLOHEXADECAN-9-YL]-3-(4-HYDROXYPHENYL)PROPANAMIDE
103881-76-1 [RN]
Tclgpl
Tyr-cyclo(lys-gly-phe-ψ(CH2S)leu)
Tyrosyl-cyclo(lysyl-glycyl-phenylalanyl-ψ(thiomethylene)leucine)

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 978.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 147.5±3.0 kJ/mol
Flash Point: 545.8±34.3 °C
Index of Refraction: 1.611
Molar Refractivity: 170.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 1.39
ACD/LogD (pH 5.5): -0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.93
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 4.63
ACD/KOC (pH 7.4): 90.15
Polar Surface Area: 188 Å2
Polarizability: 67.5±0.5 10-24cm3
Surface Tension: 61.0±5.0 dyne/cm
Molar Volume: 490.2±5.0 cm3

Click to predict properties on the Chemicalize site


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